Re: [Wien] converting struct file into CIF formant

2021-08-29 Thread 413119008
ist for WIEN2k users Betreff: Re: [Wien] converting struct file into CIF formant Dear Gavin, Unfortunately it is very possible to create problems by reducing the number of digits; Wien2k may not find the full symmetry. I will mention a different code, Cryscon ( https://urldefense.com/v3/__http://w

Re: [Wien] converting struct file into CIF formant

2021-08-28 Thread Laurence Marks
ence Marks [laurence.ma...@gmail.com] > Gesendet: Donnerstag, 26. August 2021 10:48 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] converting struct file into CIF formant > > Dear Gavin, > > Unfortunately it is very possible to create problems by reducing the > num

Re: [Wien] converting struct file into CIF formant

2021-08-28 Thread Fecher, Gerhard
iling list for WIEN2k users Betreff: Re: [Wien] converting struct file into CIF formant Dear Gavin, Unfortunately it is very possible to create problems by reducing the number of digits; Wien2k may not find the full symmetry. I will mention a different code, Cryscon (http://www.shapeso

Re: [Wien] converting struct file into CIF formant

2021-08-26 Thread Laurence Marks
Dear Gavin, Unfortunately it is very possible to create problems by reducing the number of digits; Wien2k may not find the full symmetry. I will mention a different code, Cryscon ( http://www.shapesoftware.com/00_Website_Homepage/). It is shareware, so you are requested to pay a modest fee. In

Re: [Wien] converting struct file into CIF formant

2021-08-25 Thread Gavin Abo
Prof. Marks, Appreciate the warning and rhetorical questions. I downloaded your "ct1c00630_si_002.zip" file at [1] and extracted 1x1.cif from it. I opened it in the Windows 64-bit Edition of VESTA version 3.5.7 and exported it from VESTA as a .cif. Indeed, that VESTA version takes the 8

Re: [Wien] converting struct file into CIF formant

2021-08-25 Thread Laurence Marks
Sorry Gavin, but I would be very cautious about these versions. Do they preserve symmetry, and do they have 8 digits? Do they truly obey the CIF definitions? (struct2cif somewhat does). _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else

Re: [Wien] converting struct file into CIF formant

2021-08-25 Thread Gavin Abo
See VESTA's website [1] on how it exports cif [2] and opens a .struct file. CrystalMaker also has a "Import Data From: WIEN2k Structure" and "Export Data To: CIF" according to its website [3]. [1] https://jp-minerals.org/vesta/en/ [2] https://youtu.be/lxMbH71JvHA [3]

Re: [Wien] converting struct file into CIF formant

2021-08-25 Thread Laurence Marks
x struct2cif _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Wed, Aug 25, 2021, 06:57 <413119...@nitt.edu> wrote: > Respected sir, > > > Is there any way

[Wien] converting struct file into CIF formant

2021-08-25 Thread 413119008
Respected sir, Is there any way to convert a .struct file into .cif file format? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: